期刊：
Computational and Theoretical Chemistry,1995年337(1):67-76 ISSN：2210-271X
通讯作者：
ZHAN, CG
作者机构：
CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.;ANHUI NORMAL UNIV, DEPT CHEM, WUHAN 241000, PEOPLES R CHINA.;BEIJING INST PETROCHEM TECHNOOL, DEPT AUTOMAT, BEIJING 102600, PEOPLES R CHINA.;[ZHAN, CG] UNIV NOTRE DAME, RADIAT LAB, NOTRE DAME, IN 46556 USA.
通讯机构：
[ZHAN, CG] U;UNIV NOTRE DAME, RADIAT LAB, NOTRE DAME, IN 46556 USA.
摘要：
The ab initio maximum bond order hybrid orbital (MBOHO) procedure has been performed with an STO-3G basis set in order to study the correlativity between the ab initio MBOHO calculation results and the nuclear spin-spin coupling constants. The generalized relationship which involves the contributions of not only the hybrid orbitals, but also the net atomic charges has been applied with the calculated s-character of the MBOHOs including only the valence atomic orbitals and the net atomic charges to obtain concrete relationships for calculation of the nuclear spin-spin coupling constants of various CH, CC, CN and CF bonds. The coupling constants evaluated by use of these concrete relationships are in good agreement with the experimental data, which shows that the ab initio MBOHO procedure and the generalized relationship including also the net atomic charges are feasible for elucidating the nuclear spin-spin coupling constants between the directly bonded atoms.
摘要：
Reactions of phosphorus trichloride (PCl3), thiophosphoryl trichloride (PSCl3) and tris(dialkylamino)phosphine (P(NR(2))(3)) with substituted thiohydrazides (<(1a)under bar>-(1) under bar) under a variety of conditions led to thirty one substituted 2,3-dihydro-1,3,4,2-thiadiazaphospholes (<(2a)under bar>-(1) under bar, <(3a)under bar>-(c) under bar, <(4a)under bar>-(1) under bar). The side-reactions leading to <(4h)under bar> and (5) under bar also are discussed. The elimination of HCl from 2-chloro-5-methylthio-2,3-dihydro-1,3,4,2-thiadiazaphosphole (<(2b)under bar>) by 1,8-diazabicyclo-[5,4,0]-undec-7-ene (''DBU'') gave rise to 5-methylthio-1,3,4,2-thiadiazaphosphole dimer ((6) under bar). The Staudinger reaction and sulfuration of 2-diethylamino-3-N-phenyl-5-methylthio-2,3-dihydro-1,3,4,2-thiadiazaphosphole (<(4a)under bar>) with Me(3)SiN(3) and S-8 result in the formation of 2-(trimethylsilyl)imino-((7) under bar) and 2-thiono-((8) under bar) substituted counterparts respectively. The structures of the above products were confirmed by elemental analysis, IR, MS, and H-1-NMR, C-13-NMR and P-31-NMR.
作者机构：
TONGJI MED UNIV,WUHAN,PEOPLES R CHINA.;CHINA UNIV GEOSCI,DEPT APPL CHEM,WUHAN 430074,PEOPLES R CHINA.;[LU, GH] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[LU, GH] C;CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
作者机构：
HUAZHONG NORMAL UNIV,INST ORGAN SYNTH,WUHAN 430070,PEOPLES R CHINA;ACAD SINICA,INST BIOPHYS,BEIJING 100101,PEOPLES R CHINA;[吕斌; Liu, CH] 华中师范大学有机合成所;[Shang, HY; 徐建兴] 中科院生物物理所
作者机构：
[Zhu, CF; Xiao, HY] Hua Zhong Normal Univ, Dept Chem, Wuhan 430070, Peoples R China.
关键词：
TRIA
摘要：
By refluxing with cuprous halides in acetonitrile trialkyl phosphites can be directly converted into the corresponding dialkyl alkylphosphonate. The conversion of trialkyl phosphates with cuprous iodide is more favorable than with cuprous chloride; The activity of the alkyl group for the rearrangement is in the order of Me>Et> butyl.
期刊：
Inorganic and Nano-Metal Chemistry,1994年24(9):1453-1460 ISSN：2470-1556
通讯作者：
WANG, Z
作者机构：
[WANG, Z; ZHU, XD; HUANG, QH; LE, ZF; WU, ZS; YEN, ZH] TONGJI MED UNIV,DEPT MICROBIOL,HUBEI 430030,PEOPLES R CHINA.;[WANG, Z] HUAZHONG NORMAL UNIV,DEPT CHEM,HUBEI 430070,PEOPLES R CHINA.
通讯机构：
[WANG, Z] H;HUAZHONG NORMAL UNIV,DEPT CHEM,HUBEI 430070,PEOPLES R CHINA.
摘要：
Abstract Copper (II), zinc(II), cobalt (II) and nickel (II) complexes with the Schiff base derived from 2—chlorobenzaldehyde and glycine were synthesized. These compounds have been characterized by elemental analyses, conductivity measurements, infra—red and electronic spectra. The Schiff base ligand has been further characterized by 1H NMR. The results suggest that the Schiff base acts as a bidentate ligand which bonds to metal ions through the imino nitrogen and carboxylate oxygen. The Schiff base is a 1:1 electrolyte but all the complexes are non—electrolytes. The results of preliminary tests of antifungal activity of all the compounds show that the complexes strongly inhibit the fungi gypseum, floccosum, canis and rubrum. Referee I: K. Moedritzer Referee II: G. R. Choppin
期刊：
Magnetic Resonance in Chemistry,1994年32(8):465-467 ISSN：0749-1581
通讯作者：
ZHAN, CG
作者机构：
[ZHAN, CG; HU, ZM] HUBEI NORMAL UNIV,DEPT CHEM,HUANGSHI 435002,PEOPLES R CHINA.;[ZHAN, CG] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[ZHAN, CG] C;CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
关键词：
NMR;Nuclear spin‐spin coupling constant;Hybrid orbital;Maximum bond order hybrid orbital;Net atomic charge
作者机构：
[LU, GH; LI, XM; DENG, YF] HUBEI PHARMACEUT IND SCH,WUHAN,PEOPLES R CHINA.;[LU, GH] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[LU, GH] C;CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
摘要：
A number of properties and reactions of a new kind of synthetic dicopper oxygen carrier [Cu2(PTB)]X2(X = ClO4−, BF4−and Cl−), where PTB isN,N,N′,N′-tetrakis (2′-benzoimidazolyl methyl)-α,α′-(dimethylene amino)pyridine, are similar to those of coupled binuclear copper proteins and enzymes to a significant extent. The carriers serve as an active site model to mimic hemocyanin and tyrosinase. [Cu2(PTB)]2+reacts very easily with O2and dioxygen adducts have been isolated. Colourless solutions of [Cu2(PTB)]2+in dimethyl formamide (DMF) show a total absence of absorption in the near ultraviolet and visible region, but with oxygen give a blueish solution with characteristic, multiple absorptions at 320–390, 430 and 535 nm as well as fluorescence emission spectra (ex = 305 nm, em = 360–375, 410–420 nm). With addition of ascorbic acid, the solutions decolourize, the oxy-deoxy cycle can be repeated several times. ESR spectra of [Cu2(PTB)O2]2+in frozen DMF solution show an axial spectrum around g = 2 (Δms = ± 1 transition) and g = 4.2 (Δms = ± 2 transition), which can be interpreted as arising from a pair of magnetically coupled Cu(II) ions.
期刊：
International Journal of Quantum Chemistry,1994年52(1):109-116 ISSN：0020-7608
通讯作者：
Hu, Z.‐M.
作者机构：
CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.;HUBEI NORMAL UNIV,DEPT CHEM,HUANGSHI 435002,PEOPLES R CHINA.;[HU, ZM; Zhen-Min Hu Zhen-Min Hu Zhen-Min Hu] Department of Chemistry, Central China Normal University, Wuhan 430070, The People's Republic of China<&wdkj&>Department of Chemistry, Hubei Normal University, Huangshi 435002, The People's Republic of China;[ZHAN, CG; Chang-Guo Zhan Chang-Guo Zhan Chang-Guo Zhan] Department of Chemistry, Central China Normal University, Wuhan 430070, The People's Republic of China
通讯机构：
Department of Chemistry, Hubei Normal University, China
作者机构：
CENT CHINA NORMAL UNIV,INST ORGAN SYNTH,WUHAN 430070,PEOPLES R CHINA.;CENT CHINA NORMAL UNIV,CTR ANAL & TESTING,WUHAN 430070,PEOPLES R CHINA.;[DING, MW; SHI, DQ; XIAO, WJ; HUANG, WF] Institute of Organic Synthesis, Central China Normal University , Wuhan, China , 430070;[WU, TJ] Center of Analysis and Testing, Central China Normal University , Wuhan, China , 430070
摘要：
Abstract A new approach to the synthesis of ω—unsaturated bromides was proposed using solid/liguid transferred Wittig reactions between ω—bromoalkyltripheny phosphonium Salt and aldehydes.
作者机构：
[ZHAN, CG; YE, SY; ZHANG, CJ; WAN, J] ANHUI NORMAL UNIV,DEPT CHEM,WUHU 241000,PEOPLES R CHINA.;[ZHAN, CG] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[ZHAN, CG] C;CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
关键词：
Maximum bond order;Maximum bond order hybrid orbital;NMR;Nuclear spin coupling constant;Ab initio calculation
摘要：
The maximum bond order hybrid orbital (MBOHO) procedure is tested on ab initio level by use of the density matrix in Lowdin orthogonalized atomic orbital basis. The direct MBOHO calculation based on the whole density matrix includes also the hybridization of the inner atomic orbitals, and the MBOHO calculation based on the valence orbital part of the density matrix considers only the hybridization of the valence atomic orbitals. The concrete MBOHO calculations based on the ab initio calculation with STO-3G basis show that the components of the s atomic orbitals in MBOHOs and the maximum bond orders obtained from the two kinds of MBOHO calculations are very close to each other, and that the two kinds of MBOHOs all have the excellent correlativity with the nuclear spin-spin coupling constants.
期刊：
Computational and Theoretical Chemistry,1994年119(2):231-236 ISSN：2210-271X
通讯作者：
Chang-Guo Zhan
作者机构：
CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.;ANHUI NORMAL UNIV, DEPT CHEM, WUHU 241000, PEOPLES R CHINA.;[YE, SY] Department of Chemistry, Central China Normal University, Wuhan 430070, People's Republic of China<&wdkj&>Department of Chemistry, Anhui Normal University, Wuhu, Anhui 241000, People's Republic of China;[ZHAN, CG; WAN, J; ZHANG, CJ] Department of Chemistry, Central China Normal University, Wuhan 430070, People's Republic of China
通讯机构：
[Chang-Guo Zhan] D;Department of Chemistry, Central China Normal University, Wuhan 430070, People's Republic of China
摘要：
The natural hybrid orbital (NHO) procedure is tested at the ab initio level by use of the density matrix in a Löwdin orthogonalized atomic orbital basis. The direct NHO calculation based on the whole density matrix also includes the hybridization of the inner atomic orbitals, and the NHO calculation employing the valence orbital part of the density matrix considers only the hybridization of the valence atomic orbitals. The numerical results obtained by using the NHO calculation based on the ab initio calculation with an STO-3G basis show that the components of the s atomic orbitals in the NHOs obtained from the two kinds of NHO calculations are very close to each other, and that the two kinds of NHOs have excellent correlations with the nuclear spin-spin coupling constants.
